2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C21H19F3N4O5S2 — CID 44956454

About 2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 44956454) has the molecular formula C21H19F3N4O5S2 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 44956454
• Molecular Formula: C21H19F3N4O5S2
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.07
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1ccc(CC(=O)Nc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)s2)cc1OC
• InChI: InChI=1S/C21H19F3N4O5S2/c1-31-15-8-3-12(9-16(15)32-2)10-17(29)26-19-27-28-20(35-19)34-11-18(30)25-13-4-6-14(7-5-13)33-21(22,23)24/h3-9H,10-11H2,1-2H3,(H,25,30)(H,26,27,29)
• InChIKey: NLLIFDFBGLXIES-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 44956454) is 2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(CC(=O)Nc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)s2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is NLLIFDFBGLXIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O5S2/c1-31-15-8-3-12(9-16(15)32-2)10-17(29)26-19-27-28-20(35-19)34-11-18(30)25-13-4-6-14(7-5-13)33-21(22,23)24/h3-9H,10-11H2,1-2H3,(H,25,30)(H,26,27,29).

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 528.53 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 44956454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).